2D

3D

Save

Zoom

2,4,6-Trifluoroaniline

ChemSpider ID: 61084
Molecular Formula: C₆H₄F₃N
Average mass: 147.0979 Da
Monoisotopic mass: 147.029587 Da
Systematic name

2,4,6-Trifluoroaniline
SMILES and InChIs

SMILES:

Fc1cc(F)c(N)c(F)c1 Copied

Std. InChI:

InChI=1S/C6H4F3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 Copied

Std. InChIKey:

BJSVKBGQDHUBHZ-UHFFFAOYSA-N Copied
Cite this record
CSID:61084, http://www.chemspider.com/Chemical-Structure.61084.html (accessed 20:35, May 23, 2013) Copied

Names and Identifiers

ChemSpider Searches

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

33-34 deg C (33-34 °C) SynQuest

33-36 deg C (33-36 °C) Alfa Aesar

Experimental Boiling Point:

57 deg C / 22 mm (168.4687 °C / 760 mmHg) Alfa Aesar

Experimental Flash Point:

33 °C Tokyo Chemical Industry Ltd

54 deg C (54 °C) Alfa Aesar

Miscellaneous

Safety:

DANGER: FLAMMABLE, POISON, irritates skin and eyes. Alfa Aesar

DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.723	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.72	ACD/LogD (pH 7.4):	1.72
ACD/BCF (pH 5.5):	12.01	ACD/BCF (pH 7.4):	12.01
ACD/KOC (pH 5.5):	206.16	ACD/KOC (pH 7.4):	206.21
#H bond acceptors:	1	#H bond donors:	2
#Freely Rotating Bonds:	1	Polar Surface Area:	26.02 Å²
Index of Refraction:	1.496	Molar Refractivity:	30.47 cm³
Molar Volume:	104.343 cm³	Polarizability:	12.079 10^-24cm³
Surface Tension:	35.3819999694824 dyne/cm	Density:	1.41 g/cm³
Flash Point:	57.778 °C	Enthalpy of Vaporization:	38.85 kJ/mol
Boiling Point:	151.656 °C at 760 mmHg	Vapour Pressure:	3.62700009346008 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18  (Modified Grain method)
    MP  (exp database):  35 deg C
    BP  (exp database):  57 @ 22 mm Hg deg C
    Subcooled liquid VP: 1.45 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2887
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19442 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-006  atm-m3/mole
   Group Method:   4.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.911E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -3.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.9862
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5183  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1854
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3674
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  193 Pa (1.45 mm Hg)
  Log Koa (Koawin est  ): 5.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-008 
       Octanol/air (Koa) model:  9.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-007 
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  7.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2786 E-12 cm3/molecule-sec
      Half-Life =     1.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.3
      Log Koc:  2.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.591 (BCF = 3.903)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.79  hours
    Half-Life from Model Lake :      273.9  hours   (11.41 days)

 Removal In Wastewater Treatment:
    Total removal:               4.55  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                2.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.8             40.9         1000       
   Water     39.2            4.32e+003    1000       
   Soil      57.9            8.64e+003    1000       
   Sediment  0.116           3.89e+004    0          
     Persistence Time: 796 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	1.00
Kinases	EGFr, epidermal growth factor receptor	1m17	1.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.99
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.98
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.95
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.94
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.90
Kinases	SRC, tyrosine kinase SRC	2src	0.87
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.79
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.71
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.31
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.29
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.16
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.07
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.04
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.04
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.03
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Kinases	TK, thymidine kinase	1kim	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Serine Proteases	Thrombin	1ba8	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Serine Proteases	Trypsin	1bju	0.00

Want to comment
on this record?

2,4,6-Trifluoroaniline

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

CIFs

Articles

Chemical Vendors

Data Sources

Patents

RSC Databases

Pharmacological Links

SimBioSys LASSO

Want to commenton this record?

2,4,6-Trifluoroaniline

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Want to comment
on this record?